(1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide

C40H44F4N7O7+ — CID 90705728

About (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide

(1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide (PubChem CID 90705728) has the molecular formula C40H44F4N7O7+ and a molecular weight of 810.83 g/mol. Its IUPAC name is (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide
• PubChem CID: 90705728
• Molecular Formula: C40H44F4N7O7+
• Molecular Weight: 810.83 g/mol
• Exact Mass: 810.32
• IUPAC Name: (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide
• SMILES: CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CC[N@+](CCCCC(=O)NCc2cc3cncnc3o2)([C@H]2c3ccccc3OC[C@H]2O)[C@@](O)(C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C40H43F4N7O7/c1-38(2,37-47-20-32(58-37)25-10-12-27(41)13-11-25)50-14-16-51(39(55,23-50)36(54)48-22-40(42,43)44,34-29-7-3-4-8-31(29)56-21-30(34)52)15-6-5-9-33(53)46-19-28-17-26-18-45-24-49-35(26)57-28/h3-4,7-8,10-13,17-18,20,24,30,34,52,55H,5-6,9,14-16,19,21-23H2,1-2H3,(H-,46,48,53,54)/p+1/t30-,34+,39+,51-/m1/s1
• InChIKey: ZRWUEYFCXXKFBZ-HAEAZLJRSA-O
• XLogP: 4.73
• TPSA: 176.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.83
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

The IUPAC name of (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide (CID 90705728) is (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide.

What is the SMILES notation for (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

The canonical SMILES for (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CC[N@+](CCCCC(=O)NCc2cc3cncnc3o2)([C@H]2c3ccccc3OC[C@H]2O)[C@@](O)(C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

The InChIKey is ZRWUEYFCXXKFBZ-HAEAZLJRSA-O. The full InChI is InChI=1S/C40H43F4N7O7/c1-38(2,37-47-20-32(58-37)25-10-12-27(41)13-11-25)50-14-16-51(39(55,23-50)36(54)48-22-40(42,43)44,34-29-7-3-4-8-31(29)56-21-30(34)52)15-6-5-9-33(53)46-19-28-17-26-18-45-24-49-35(26)57-28/h3-4,7-8,10-13,17-18,20,24,30,34,52,55H,5-6,9,14-16,19,21-23H2,1-2H3,(H-,46,48,53,54)/p+1/t30-,34+,39+,51-/m1/s1.

What are the key properties of (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide?

(1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide has a molecular weight of 810.83 g/mol, XLogP of 4.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[5-(furo[2,3-d]pyrimidin-6-ylmethylamino)-5-oxopentyl]-2-hydroxy-1-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-N-(2,2,2-trifluoroethyl)piperazin-1-ium-2-carboxamide is sourced from PubChem (CID 90705728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).